3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

C19H18FN7O — CID 140935003

IUPAC3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILES[C-]#[N+]c1ccc(NC(=O)N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1F
InChIInChI=1S/C19H18FN7O/c1-21-16-4-3-12(9-15(16)20)25-19(28)26(2)13-6-8-27(10-13)18-14-5-7-22-17(14)23-11-24-18/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,25,28)(H,22,23,24)/t13-/m1/s1
InChIKeyZVTGEHJUZULEFL-CYBMUJFWSA-N
MW379.40 g/mol
LogP3.39
Rot. Bonds3

About 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea

3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (PubChem CID 140935003) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
PubChem CID140935003
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
SMILES[C-]#[N+]c1ccc(NC(=O)N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1F
InChIInChI=1S/C19H18FN7O/c1-21-16-4-3-12(9-15(16)20)25-19(28)26(2)13-6-8-27(10-13)18-14-5-7-22-17(14)23-11-24-18/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,25,28)(H,22,23,24)/t13-/m1/s1
InChIKeyZVTGEHJUZULEFL-CYBMUJFWSA-N
XLogP3.39
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56837029
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 56837042
(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 140613497
5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
CID 140934992
5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 140717536
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
CID 122591752
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
CID 158412586
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propane-2-sulfonamide
CID 56848778

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea (CID 140935003) is 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is [C-]#[N+]c1ccc(NC(=O)N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is ZVTGEHJUZULEFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18FN7O/c1-21-16-4-3-12(9-15(16)20)25-19(28)26(2)13-6-8-27(10-13)18-14-5-7-22-17(14)23-11-24-18/h3-5,7,9,11,13H,6,8,10H2,2H3,(H,25,28)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea?
3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 379.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 140935003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).